REMARK Name = BDB050303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.014 0.745 2.166 0.00 0.00 -0.050 S ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 5.291 1.183 1.286 0.00 0.00 +0.055 A ATOM 3 C LIG 1 5.039 -0.180 1.149 0.00 0.00 +0.024 A ATOM 4 C LIG 1 3.735 -0.675 1.314 0.00 0.00 +0.002 A ATOM 5 C LIG 1 2.692 0.231 1.625 0.00 0.00 +0.085 A ATOM 6 C LIG 1 1.398 -0.299 1.776 0.00 0.00 +0.045 A ATOM 7 C LIG 1 1.152 -1.676 1.643 0.00 0.00 +0.018 A ATOM 8 C LIG 1 2.189 -2.549 1.342 0.00 0.00 +0.002 A ATOM 9 N LIG 1 2.953 1.552 1.770 0.00 0.00 -0.253 NA ATOM 10 C LIG 1 3.476 -2.050 1.177 0.00 0.00 +0.010 A ATOM 11 C LIG 1 4.223 1.999 1.609 0.00 0.00 +0.124 A BRANCH 2 13 ATOM 12 O LIG 1 6.875 2.884 1.624 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 6.634 1.789 1.130 0.00 0.00 +0.246 C ATOM 14 N LIG 1 7.554 1.073 0.395 0.00 0.00 -0.309 N ATOM 15 H LIG 1 7.224 0.352 -0.237 0.00 0.00 +0.149 HD BRANCH 14 16 ATOM 16 C LIG 1 8.835 1.657 0.033 0.00 0.00 +0.136 C BRANCH 16 17 ATOM 17 C LIG 1 9.810 0.579 -0.433 0.00 0.00 +0.135 C ATOM 18 O LIG 1 9.262 -0.128 -1.570 0.00 0.00 -0.375 OA ATOM 19 C LIG 1 10.315 -0.326 -2.526 0.00 0.00 +0.160 C ATOM 20 C LIG 1 11.610 0.064 -1.846 0.00 0.00 +0.031 C ATOM 21 C LIG 1 11.150 1.133 -0.887 0.00 0.00 +0.035 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 13 ENDBRANCH 1 6 BRANCH 1 22 ATOM 22 S LIG 1 -0.474 1.541 0.323 0.00 0.00 -0.050 S BRANCH 22 23 ATOM 23 C LIG 1 -1.382 0.193 -0.448 0.00 0.00 +0.045 A ATOM 24 C LIG 1 -2.724 -0.081 -0.123 0.00 0.00 +0.085 A ATOM 25 C LIG 1 -3.345 -1.166 -0.785 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -4.681 -1.468 -0.483 0.00 0.00 +0.024 A ATOM 27 C LIG 1 -5.380 -0.702 0.448 0.00 0.00 +0.055 A ATOM 28 C LIG 1 -4.699 0.329 1.063 0.00 0.00 +0.124 A ATOM 29 C LIG 1 -2.642 -1.931 -1.732 0.00 0.00 +0.010 A ATOM 30 C LIG 1 -1.320 -1.634 -2.043 0.00 0.00 +0.002 A ATOM 31 N LIG 1 -3.411 0.650 0.789 0.00 0.00 -0.253 NA ATOM 32 C LIG 1 -0.692 -0.572 -1.405 0.00 0.00 +0.018 A BRANCH 27 33 ATOM 33 C LIG 1 -6.788 -1.035 0.766 0.00 0.00 +0.246 C ATOM 34 N LIG 1 -7.573 -0.015 1.264 0.00 0.00 -0.309 N ATOM 35 H LIG 1 -7.287 0.943 1.103 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 -7.210 -2.166 0.552 0.00 0.00 -0.270 OA BRANCH 34 37 ATOM 37 C LIG 1 -9.004 -0.207 1.444 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 C LIG 1 -9.766 -0.009 0.132 0.00 0.00 +0.135 C ATOM 39 O LIG 1 -9.645 1.365 -0.303 0.00 0.00 -0.375 OA ATOM 40 C LIG 1 -10.915 1.785 -0.826 0.00 0.00 +0.160 C ATOM 41 C LIG 1 -11.805 0.561 -0.872 0.00 0.00 +0.031 C ATOM 42 C LIG 1 -11.256 -0.271 0.259 0.00 0.00 +0.035 C ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 27 33 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 9